(2S)-2-[1,4-dimethyl-3-(4-methylphenyl)-9H-carbazol-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C27H29NO3 — CID 118583807

IUPAC(2S)-2-[1,4-dimethyl-3-(4-methylphenyl)-9H-carbazol-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1ccc(-c2c([C@H](OC(C)(C)C)C(=O)O)c(C)c3[nH]c4ccccc4c3c2C)cc1
InChIInChI=1S/C27H29NO3/c1-15-11-13-18(14-12-15)21-16(2)22-19-9-7-8-10-20(19)28-24(22)17(3)23(21)25(26(29)30)31-27(4,5)6/h7-14,25,28H,1-6H3,(H,29,30)/t25-/m0/s1
InChIKeyDXEVREAUDYWNNJ-VWLOTQADSA-N
MW415.53 g/mol
LogP6.85
Rot. Bonds4

About (2S)-2-[1,4-dimethyl-3-(4-methylphenyl)-9H-carbazol-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

(2S)-2-[1,4-dimethyl-3-(4-methylphenyl)-9H-carbazol-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 118583807) has the molecular formula C27H29NO3 and a molecular weight of 415.53 g/mol. Its IUPAC name is (2S)-2-[1,4-dimethyl-3-(4-methylphenyl)-9H-carbazol-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name(2S)-2-[1,4-dimethyl-3-(4-methylphenyl)-9H-carbazol-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID118583807
Molecular FormulaC27H29NO3
Molecular Weight415.53 g/mol
Exact Mass415.21
IUPAC Name(2S)-2-[1,4-dimethyl-3-(4-methylphenyl)-9H-carbazol-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1ccc(-c2c([C@H](OC(C)(C)C)C(=O)O)c(C)c3[nH]c4ccccc4c3c2C)cc1
InChIInChI=1S/C27H29NO3/c1-15-11-13-18(14-12-15)21-16(2)22-19-9-7-8-10-20(19)28-24(22)17(3)23(21)25(26(29)30)31-27(4,5)6/h7-14,25,28H,1-6H3,(H,29,30)/t25-/m0/s1
InChIKeyDXEVREAUDYWNNJ-VWLOTQADSA-N
XLogP6.85
TPSA62.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.53
LogP ≤ 56.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[1,4-dimethyl-3-(4-methylphenyl)-9H-carbazol-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of (2S)-2-[1,4-dimethyl-3-(4-methylphenyl)-9H-carbazol-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 118583807) is (2S)-2-[1,4-dimethyl-3-(4-methylphenyl)-9H-carbazol-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for (2S)-2-[1,4-dimethyl-3-(4-methylphenyl)-9H-carbazol-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for (2S)-2-[1,4-dimethyl-3-(4-methylphenyl)-9H-carbazol-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1ccc(-c2c([C@H](OC(C)(C)C)C(=O)O)c(C)c3[nH]c4ccccc4c3c2C)cc1.
What is the InChIKey of (2S)-2-[1,4-dimethyl-3-(4-methylphenyl)-9H-carbazol-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is DXEVREAUDYWNNJ-VWLOTQADSA-N. The full InChI is InChI=1S/C27H29NO3/c1-15-11-13-18(14-12-15)21-16(2)22-19-9-7-8-10-20(19)28-24(22)17(3)23(21)25(26(29)30)31-27(4,5)6/h7-14,25,28H,1-6H3,(H,29,30)/t25-/m0/s1.
What are the key properties of (2S)-2-[1,4-dimethyl-3-(4-methylphenyl)-9H-carbazol-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
(2S)-2-[1,4-dimethyl-3-(4-methylphenyl)-9H-carbazol-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 415.53 g/mol, XLogP of 6.85, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[1,4-dimethyl-3-(4-methylphenyl)-9H-carbazol-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 118583807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).